N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide

C25H26N4O3S3 — CID 71108870

About N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide (PubChem CID 71108870) has the molecular formula C25H26N4O3S3 and a molecular weight of 526.71 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide
• PubChem CID: 71108870
• Molecular Formula: C25H26N4O3S3
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide
• SMILES: CCNS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(CC)C3)cc1
• InChI: InChI=1S/C25H26N4O3S3/c1-3-26-35(31,32)17-11-9-16(10-12-17)23(30)28-25-22(18-13-14-29(4-2)15-21(18)34-25)24-27-19-7-5-6-8-20(19)33-24/h5-12,26H,3-4,13-15H2,1-2H3,(H,28,30)
• InChIKey: BUNFOCQOMZACPX-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide (CID 71108870) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide is CCNS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(CC)C3)cc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide?

The InChIKey is BUNFOCQOMZACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S3/c1-3-26-35(31,32)17-11-9-16(10-12-17)23(30)28-25-22(18-13-14-29(4-2)15-21(18)34-25)24-27-19-7-5-6-8-20(19)33-24/h5-12,26H,3-4,13-15H2,1-2H3,(H,28,30).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide has a molecular weight of 526.71 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide is sourced from PubChem (CID 71108870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).